62 citations · 74 across the 10 of their papers we have counts for
10 papers
Performance of a minimally empirical local-hybrid density functional for molecular chemistry
Erin R. Johnson, Kyle R. Bryenton
Delocalisation error has been argued to be the greatest outstanding challenge in density-functional theory (DFT). One of the most promising routes to minimise this error is develop…
The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
Adrian F. Rumson, Kyle R. Bryenton, Erin R. Johnson
Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion…
Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
Kyle R. Bryenton, Erin R. Johnson
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing…
WTMAD-4: A Fair Weighting Scheme for GMTKN55
Kyle R. Bryenton, Erin R. Johnson
The GMTKN55 data set is a collection of standard benchmarks used in molecular quantum chemistry that spans small- and large-molecule thermochemistry, reaction barriers, and non-cov…
The exchange-correlation dipole moment dispersion method
Kyle R Bryenton, Erin R Johnson
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Application of Correlated-Wavefunction and Density-Functional Theories to Endofullerenes: A Cautionary Tale
K. Panchagnula, D. Graf, K. R. Bryenton +3
A recent study by Panchagnula et al. [J. Chem. Phys. 161, 054308 (2024)] illustrated the non-concordance of a variety of electronic structure methods at describing the symmetric do…
Optical properties of a semi-Dirac material
J. P. Carbotte, K. R. Bryenton, E. J. Nicol
Within a Kubo formalism, we calculate the absorptive part of the dynamic longitudinal conductivity of a 2D semi-Dirac material. In the clean limit, we provide separate analy…
The -dimensional softcore Coulomb potential and the generalized confluent Heun equation
Richard L Hall, Nasser Saad, Kyle R. Bryenton
An analysis of the generalized confluent Heun equation in -dimensional space, where $\{α_i, β_i, \…
A Note on the Generalized and Universal Associated Legendre Equations
Keegan L. A. Kirk, Kyle R. Bryenton, Nasser Saad
A class of second-order differential equations commonly arising in physics applications are considered, and their explicit hypergeometric solutions are provided. Further, the relat…